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Special Issue "Multiscale Simulation of Advanced Materials: Microstructure Evolution and Mechanical Analysis"

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Department of Engineering Mechanics, Shandong University, Jinan 250061, China
Interests: multiscale simulation; mechanical properties; thermal transport properties; interfacial behavior; data-driven simulation; nondestructive evaluation
Special Issues, Collections and Topics in MDPI journals

Dr. Zhitong Bai

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Department of Mechanical Engineering, University of Michigan, Ann Arbor, MI, USA
Interests: multiscale simulation; material defects; potential energy landscape; MD simulation; high-entropy alloys

Special Issue Information

Dear Colleagues,

It is well known that the macroscopic properties of materials can be significantly affected by the microstructure evolution, which can be induced by mechanical stresses, thermal loads, the bombardment of high-energy particles, and so on. This Special Issue aims to present the state-of-art progress in microstructure evolution and its connection with mechanical behavior and thermal properties. This Special Issue welcomes studies with multiscale simulation techniques such as atomic scale modeling, phase field modeling, finite element method, fast Fourier-transform simulation, data-driven simulation, and image-based modeling. We are open to various types of advanced materials, including but not limited to advanced structural materials with point, line, and planar defects, nuclear materials after irradiation, and composites of polymer blends. Finally, we would like to stress that this Special Issue is highly inclusive. All studies contributing to the predictive design of advanced structural materials through numerical modeling will be appreciated. It is our pleasure to invite you to submit a manuscript within the aforementioned scope. Full papers, communications, and reviews are all welcome.

Prof. Dr. Lin Zhang
Dr. Zhitong Bai
Guest Editors

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Keywords

microstructure evolution
multiscale simulation
data-driven simulation
image-based simulation
irradiation
grain boundary
interfacial structure
polymer blends
damage evolution

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Research

21 pages, 4916 KiB

Open AccessArticle

NiTi₂, a New Liquid Glass

Robert F. Tournier

and

Michael I. Ojovan

Materials 2023, 16(20), 6681; https://doi.org/10.3390/ma16206681 - 13 Oct 2023

Viewed by 460

Abstract

Many endothermic liquid–liquid transitions, occurring at a temperature T_n+ above the melting temperature T_m, are related to previous exothermic transitions, occurring at a temperature T_x after glass formation below T_g, with or without attached crystallization and predicted by the nonclassical homogenous nucleation equation. A new thermodynamic phase composed of broken bonds (configurons), driven by percolation thresholds, varying from ~0.145 to Δε, is formed at T_x, with a constant enthalpy up to T_n+. The liquid fraction Δε is a liquid glass up to T_n+. The solid phase contains glass and crystals. Molecular dynamics simulations are used to induce, in NiTi₂, a reversible first-order transition by varying the temperature between 300 and 1000 K under a pressure of 1000 GPa. Cooling to 300 K, without applied pressure, shows the liquid glass presence with Δε = 0.22335 as memory effect and T_n+ = 2120 K for T_m = 1257 K. Full article

(This article belongs to the Special Issue Multiscale Simulation of Advanced Materials: Microstructure Evolution and Mechanical Analysis)

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15 pages, 7612 KiB

Open AccessArticle

Numerical Study of Step Drill Structure on Machining Damage in Drilling of CFRP/Ti Stacks

and

Materials 2023, 16(17), 6039; https://doi.org/10.3390/ma16176039 - 02 Sep 2023

Viewed by 485

Abstract

The tool structure is an important factor affecting the damage of CFRP/Ti stacks machining. However, the impact of tool structure on the formation process of stacks hole damage cannot be fully revealed through experimental methods alone. In contrast, finite element simulation can effectively overcome the limitations of experiments. In this study, a numerical simulation model is established to investigate the relationship between step drill structure and formation process of CFRP/Ti stacks hole damage. Based on this, the research discusses the effect of step drill structure on the burr height of Ti layer, delamination of CFRP, aperture deviation, defects in hole surface. The results show that when the stacking sequence is CFRP to Ti, the burr height of Ti at hole exit decreases first and then increases with the rising of the ratio of primary drill bit diameter to secondary drill bit diameter (k_d). When k_d is 0.6, the burr height of Ti at hole exit is the lower. As k_d increasing from 0.4 to 1.0, delamination factor of CFRP increases by 2.57%, which are affected little by the step drill structure due to the support of Ti. Besides, the aperture size deviation decreases first then increases with the rising of k_d, and the minimum aperture size deviation is 2.09 μm when k_d is 0.6. In addition, as k_d is 0.6, the hole wall defect is fewer. In conclusion, step drill with k_d of 0.6 is suitable for drilling of CFRP/Ti stacks. Full article

(This article belongs to the Special Issue Multiscale Simulation of Advanced Materials: Microstructure Evolution and Mechanical Analysis)

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Special Issue "Multiscale Simulation of Advanced Materials: Microstructure Evolution and Mechanical Analysis"

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